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Entropy 2017, 19(5), 227; doi:10.3390/e19050227

Ion Hopping and Constrained Li Diffusion Pathways in the Superionic State of Antifluorite Li2O

Department of Nuclear Engineering, North Carolina State University, Raleigh, NC 27695, USA
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Academic Editors: Giovanni Ciccotti, Mauro Ferrario and Christof Schuette
Received: 21 March 2017 / Revised: 25 April 2017 / Accepted: 15 May 2017 / Published: 18 May 2017
(This article belongs to the Special Issue Understanding Molecular Dynamics via Stochastic Processes)
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Abstract

Li2O belongs to the family of antifluorites that show superionic behavior at high temperatures. While some of the superionic characteristics of Li2O are well-known, the mechanistic details of ionic conduction processes are somewhat nebulous. In this work, we first establish an onset of superionic conduction that is emblematic of a gradual disordering process among the Li ions at a characteristic temperature Tα (~1000 K) using reported neutron diffraction data and atomistic simulations. In the superionic state, the Li ions are observed to portray dynamic disorder by hopping between the tetrahedral lattice sites. We then show that string-like ionic diffusion pathways are established among the Li ions in the superionic state. The diffusivity of these dynamical string-like structures, which have a finite lifetime, shows a remarkable correlation to the bulk diffusivity of the system. View Full-Text
Keywords: Li2O; atomistic simulations; antifluorites; superionics; string-like; ionic conduction; diffusion Li2O; atomistic simulations; antifluorites; superionics; string-like; ionic conduction; diffusion
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Annamareddy, A.; Eapen, J. Ion Hopping and Constrained Li Diffusion Pathways in the Superionic State of Antifluorite Li2O. Entropy 2017, 19, 227.

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